ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)
AUTOR(ES)
Guerra, Cristian J., Ensuncho, Adolfo E., Robles, Juana R.
FONTE
Quím. Nova
DATA DE PUBLICAÇÃO
2017-09
RESUMO
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM). The analysis of the electrostatic potential showed that the interaction N∙∙∙C present in this type of aggregates is favored by the potential difference between the N and C atoms. On the other hand, it was observed the interaction energy is being more exergonic in molecular aggregates having highly substituted amino groups and cyclic structure; in addition, the geometric deformation of CO2 and other additional molecular interactions facilitate the process of complexation of this gas. The QTAIM analysis showed that the interaction N∙∙∙C has an electrostatic character and its strength increases with the substitution of the amino group.
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